2-ethoxy-2-(thian-3-yl)propanal

C10H18O2S — CID 105454881

IUPAC2-ethoxy-2-(thian-3-yl)propanal
SMILESCCOC(C)(C=O)C1CCCSC1
InChIInChI=1S/C10H18O2S/c1-3-12-10(2,8-11)9-5-4-6-13-7-9/h8-9H,3-7H2,1-2H3
InChIKeyXXARYINWQGTCDH-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.12
Rot. Bonds4

About 2-ethoxy-2-(thian-3-yl)propanal

2-ethoxy-2-(thian-3-yl)propanal (PubChem CID 105454881) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-ethoxy-2-(thian-3-yl)propanal.

Molecular Properties

Compound Name2-ethoxy-2-(thian-3-yl)propanal
PubChem CID105454881
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-ethoxy-2-(thian-3-yl)propanal
SMILESCCOC(C)(C=O)C1CCCSC1
InChIInChI=1S/C10H18O2S/c1-3-12-10(2,8-11)9-5-4-6-13-7-9/h8-9H,3-7H2,1-2H3
InChIKeyXXARYINWQGTCDH-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(thian-3-yl)propanal?
The IUPAC name of 2-ethoxy-2-(thian-3-yl)propanal (CID 105454881) is 2-ethoxy-2-(thian-3-yl)propanal.
What is the SMILES notation for 2-ethoxy-2-(thian-3-yl)propanal?
The canonical SMILES for 2-ethoxy-2-(thian-3-yl)propanal is CCOC(C)(C=O)C1CCCSC1.
What is the InChIKey of 2-ethoxy-2-(thian-3-yl)propanal?
The InChIKey is XXARYINWQGTCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-12-10(2,8-11)9-5-4-6-13-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-ethoxy-2-(thian-3-yl)propanal?
2-ethoxy-2-(thian-3-yl)propanal has a molecular weight of 202.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(thian-3-yl)propanal is sourced from PubChem (CID 105454881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).